CH_4、NH_3、H_2O和HF分子的单中心波函数与散射截面的理论计算

CALCULATION OF CROSS SECTIONS FOR ELASTIC SCATTERING OF LOW ENERGY ELECTRONS BY CH_4 , NH_3, H_2O, HF MOLECULES

本文选用类Ne原子解析波函数,在单中心球模型近似下,利用变分法计算了CH_4、NH_3、H_2O和HF分子的电子波函数的变分参数及基态总能量。能量的计算结果与Hartree—Fock计算结果接近,与实验结果也比较符合。然后我们以算得的单中心波函数为分子的波函数,采用分波法系统地计算了慢电子与CH_4、NH_3、H_2O和HF分子弹性碰撞总截面和动量转移截面,并加以系统比较。计算结果与已有实验结果比较符合。

The simple neoulike wave functions are chosen as the molecular electronic wave functions for CH4, NHS, H2O and HF with one center spherical model approximation determined by means of variational method. The parameter values of the molecular electronic wave functions for the four molecules have been determined numerically and the total energies of state of the ground molecules are calculated. Using our molecular electronic wave functions and the effective potential, we have calculated the elastic total cross sections, the momentum transfer cross sections and differential cross sections for scattering of slow electrons from CH4, NH3, H2O and HF molecules. Our results are compared with experimental datum and other theoretical results.